[4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium

C26H21I2O2S+ — CID 165155266

IUPAC[4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(I)cc(I)c1O
InChIInChI=1S/C26H20I2O2S/c1-18(24-16-19(27)17-25(28)26(24)29)30-20-12-14-23(15-13-20)31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-18H,1H3/p+1
InChIKeyDPXBGYCHDYEFJU-UHFFFAOYSA-O
MW651.33 g/mol
LogP7.84
Rot. Bonds6

About [4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium

[4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 165155266) has the molecular formula C26H21I2O2S+ and a molecular weight of 651.33 g/mol. Its IUPAC name is [4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium
PubChem CID165155266
Molecular FormulaC26H21I2O2S+
Molecular Weight651.33 g/mol
Exact Mass650.93
IUPAC Name[4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(I)cc(I)c1O
InChIInChI=1S/C26H20I2O2S/c1-18(24-16-19(27)17-25(28)26(24)29)30-20-12-14-23(15-13-20)31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-18H,1H3/p+1
InChIKeyDPXBGYCHDYEFJU-UHFFFAOYSA-O
XLogP7.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.33
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium
CID 168731339
diphenyl-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 153464220
tris[4-(1-phenoxyethoxy)phenyl]sulfanium
CID 139829592
2-[(1S)-1-aminoethyl]-4,6-diiodophenol
CID 130709990
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol
CID 171271661
bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
CID 153464203
[4-[1-(2-iodopropanoyloxy)-2-methylpropoxy]phenyl]-diphenylsulfanium
CID 156684199
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol;hydrochloride
CID 171265996
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol
CID 130604734
diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate
CID 158897664
2-[di(anthracen-1-yl)methyl]-4,6-diiodophenol
CID 159717238

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium (CID 165155266) is [4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium is CC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(I)cc(I)c1O.
What is the InChIKey of [4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is DPXBGYCHDYEFJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20I2O2S/c1-18(24-16-19(27)17-25(28)26(24)29)30-20-12-14-23(15-13-20)31(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-18H,1H3/p+1.
What are the key properties of [4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium?
[4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 651.33 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 165155266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).